# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 21:04:22 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (2~{S})-2-azanyl-3-(2-methyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(O)c(C[C@H](N)C(O)=O)n1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 HJH  HJH  '(2~{S})-2-azanyl-3-(2-methyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid'  L-peptide  23  13  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HJH
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 HJH  N1   N  N     0  -0.283   2.7808  -0.6776  -0.2954
 HJH  N3   N  N     0  -0.254   1.5632   0.9494   0.5833
 HJH  C4   C  CR5   0   0.326   1.5583  -1.1284  -0.1066
 HJH  C6   C  C     0   0.544  -3.0160   0.1242   0.0088
 HJH  C1   C  CH1   0  -0.207  -1.5662   0.1522  -0.4319
 HJH  C3   C  CR5   0   0.115   0.7724  -0.1089   0.4524
 HJH  N2   N  NR5   0  -0.071   2.7240   0.5673   0.1306
 HJH  N4   N  NH2   0  -0.780  -1.2966   1.3868  -1.1248
 HJH  O2   O  O     0  -0.433  -3.7290   1.0914   0.0812
 HJH  O3   O  OH1   0  -0.607   1.2428  -2.3803  -0.4512
 HJH  H1   H  HCH1  0   0.282  -1.4204  -0.6698  -1.1400
 HJH  H7   H  HNH2  0   0.347  -1.3161   2.1691  -0.4818
 HJH  H8   H  HNH2  0   0.360  -0.3635   1.3596  -1.5139
 HJH  H11  H  HOH1  0   0.484  -4.3134  -1.0836   0.6762
 HJH  H10  H  HOH1  0   0.485   0.3927  -2.6331  -0.0747
 HJH  C5   C  CH3   0  -0.496   3.8756   1.4347   0.0933
 HJH  C2   C  CH2   0  -0.560  -0.6704  -0.1178   0.8071
 HJH  O1   O  OH1   0  -0.593  -3.4020  -1.0999   0.3468
 HJH  H4   H  HCH3  0   0.264   4.6855   1.0112   0.6835
 HJH  H6   H  HCH3  0   0.264   4.2118   1.5710  -0.9325
 HJH  H5   H  HCH3  0   0.268   3.5897   2.3943   0.5104
 HJH  H3   H  HCH2  0   0.279  -0.8594   0.6492   1.5616
 HJH  H2   H  HCH2  0   0.268  -0.9359  -1.0757   1.2612

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 HJH  O2  C6   double    1.204  0.020  1.204
 HJH  O1  C6   single    1.327  0.020  1.327
 HJH  C6  C1   single    1.516  0.020  1.516
 HJH  C1  N4   single    1.441  0.020  1.441
 HJH  C1  C2   single    1.553  0.020  1.553
 HJH  C2  C3   single    1.486  0.020  1.486
 HJH  C3  N3   aromatic  1.328  0.020  1.328
 HJH  C3  C4   aromatic  1.403  0.020  1.403
 HJH  N3  N2   aromatic  1.303  0.020  1.303
 HJH  O3  C4   single    1.336  0.020  1.336
 HJH  C4  N1   aromatic  1.317  0.020  1.317
 HJH  N2  N1   aromatic  1.317  0.020  1.317
 HJH  N2  C5   single    1.442  0.020  1.442
 HJH  C5  H4   single    0.970  0.020  1.090
 HJH  C5  H6   single    0.970  0.020  1.090
 HJH  C5  H5   single    0.970  0.020  1.090
 HJH  C1  H1   single    0.970  0.020  1.090
 HJH  C2  H3   single    0.970  0.020  1.090
 HJH  C2  H2   single    0.970  0.020  1.090
 HJH  N4  H7   single    0.890  0.020  1.040
 HJH  N4  H8   single    0.890  0.020  1.040
 HJH  O1  H11  single    0.850  0.020  0.980
 HJH  O3  H10  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 HJH  N2   N1  C4  103.72  3.000
 HJH  N2   N3  C3  105.23  3.000
 HJH  O3   C4  C3  130.62  3.000
 HJH  O3   C4  N1  120.20  3.000
 HJH  C3   C4  N1  109.17  3.000
 HJH  O2   C6  O1  123.60  3.000
 HJH  O1   C6  C1  111.67  3.000
 HJH  O2   C6  C1  124.70  3.000
 HJH  H1   C1  N4  107.90  3.000
 HJH  H1   C1  C2  107.99  3.000
 HJH  N4   C1  C2  115.14  3.000
 HJH  H1   C1  C6  107.56  3.000
 HJH  C2   C1  C6  108.46  3.000
 HJH  N4   C1  C6  109.54  3.000
 HJH  C2   C3  C4  129.39  3.000
 HJH  C4   C3  N3  106.54  3.000
 HJH  C2   C3  N3  124.03  3.000
 HJH  C5   N2  N3  122.95  3.000
 HJH  C5   N2  N1  121.71  3.000
 HJH  N3   N2  N1  115.34  3.000
 HJH  H8   N4  H7  106.43  3.000
 HJH  H8   N4  C1  109.54  3.000
 HJH  H7   N4  C1  110.66  3.000
 HJH  H10  O3  C4  110.69  3.000
 HJH  H5   C5  H6  109.45  3.000
 HJH  H5   C5  H4  109.39  3.000
 HJH  H6   C5  H4  109.28  3.000
 HJH  H5   C5  N2  108.16  3.000
 HJH  H6   C5  N2  110.27  3.000
 HJH  H4   C5  N2  110.27  3.000
 HJH  H2   C2  H3  106.64  3.000
 HJH  H2   C2  C3  109.90  3.000
 HJH  H3   C2  C3  109.19  3.000
 HJH  H2   C2  C1  110.11  3.000
 HJH  H3   C2  C1  109.23  3.000
 HJH  C3   C2  C1  111.63  3.000
 HJH  H11  O1  C6  110.15  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 HJH  CONST_01  N3   C3  C4  N1    0.00   0.0  0
 HJH  CONST_02  C3   N3  N2  N1    0.00   0.0  0
 HJH  CONST_03  C4   N1  N2  N3    0.00   0.0  0
 HJH  CONST_04  N2   N3  C3  C4    0.00   0.0  0
 HJH  CONST_05  N2   N1  C4  C3    0.00   0.0  0
 HJH  CONST_06  C2   C3  C4  N1  180.00   0.0  0
 HJH  CONST_07  O3   C4  C3  N3  180.00   0.0  0
 HJH  CONST_08  C5   N2  N1  C4  180.00   0.0  0
 HJH  CONST_09  C3   N3  N2  C5  180.00   0.0  0
 HJH  CONST_10  N2   N3  C3  C2  180.00   0.0  0
 HJH  CONST_11  O3   C4  N1  N2  180.00   0.0  0
 HJH  CONST_12  H11  O1  C6  C1  180.00   0.0  0
 HJH  Var_01    C1   C2  C3  N3   95.77  30.0  2
 HJH  Var_02    H4   C5  N2  N1  -59.37  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 HJH  chir_01  C1  C6  N4  C2  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 HJH  plan-1  N1   0.020
 HJH  plan-1  N3   0.020
 HJH  plan-1  C4   0.020
 HJH  plan-1  C3   0.020
 HJH  plan-1  N2   0.020
 HJH  plan-1  O3   0.020
 HJH  plan-1  C5   0.020
 HJH  plan-1  C2   0.020
 HJH  plan-2  C6   0.020
 HJH  plan-2  C1   0.020
 HJH  plan-2  O2   0.020
 HJH  plan-2  H11  0.020
 HJH  plan-2  O1   0.020

